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Hi all
I am trying to calculate the wavefunction of ferromagnetic Nickel using Sphinx with hdf5_mpi version ,aim to get wavefunction through band structure calculations but unfortunately it throws ke…
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Example:
```python
from pymatgen.ext.matproj import MPRester
with MPRester("") as mpr:
data = mpr.summary.search(chemsys=["*-O"], fields=["material_id", "formula_pretty", "energy_per_atom", "b…
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Hi,
I'm coming back to try ComDMFT & compiling from source from the master branch.
-- The Makefiles are a bit out of whack however. I needed to change the Makefiles in ComCTQMC because labels lik…
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Hello!
I'd really like to use your package on our HPC infrastructure. However, QuantumESPRESSO is compiled using the hdf5 flag, which leads to the following error when loading the band structure da…
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Write a python script to turn pdis into a plot (the input to this program will be a file with the structure of a 'bands' file)
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Some operations, such as broadening by convolution, are not strictly correct when applied to data with uneven bin widths (irregularly sampled data). We should ensure these are handled sensibly.
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The current way of providing data for plots in the plot_methods is through arrays or lists. The dimension checking is quite fragile and also varies from method to method (both on the `develop` and `pl…
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For GaS 2D monolayer (INPCAR file)
-0.1839 0.3678 0.0000 ! K-POINT in the reciprocal crystal coord. (3 floats)
0.001 ! step size in 1/Bohr units (1 floa…
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Hello,
In the Step 2: submit work chain when in Expert mode, I think the "Advanced settings" should give full access to the QE input file.
The user could click on a button and see & edit the Q…
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Hi Dr. Zheng,
I am wondering if you code can do a transition dipole moment calculation with spin orbit coupling? I ran noncollinear calculation with SOC in vasp and generated WAVECAR like what I di…